(1R,2S,19R,41S,45R)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone
PubChem CID: 162962894
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 435.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | OUNHKQBQJSGXFP-WTDWOXJISA-N |
| Fcsp3 | 0.1463414634146341 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 66.0 |
| Compound Name | (1R,2S,19R,41S,45R)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.076 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 918.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,19R,41S,45R)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.980694436363639 |
| Inchi | InChI=1S/C41H26O25/c1-5-12-13-6(2-9(42)22(46)25(13)49)37(58)65-41-35(64-36(57)7-3-10(43)23(47)26(50)14(7)15-8(38(59)66-41)4-11(44)24(48)27(15)51)34-33-31(55)20-19(40(61)62-33)17(29(53)32(56)30(20)54)16(28(52)21(5)45)18(12)39(60)63-34/h2-4,31,33-35,41-56H,1H3/t31-,33+,34-,35+,41-/m1/s1 |
| Smiles | CC1=C2C3=C(C(=C(C=C3C(=O)O[C@H]4[C@H]([C@H]5[C@@H]6[C@@H](C7=C(C(=C(C(=C7C(=O)O6)C(=C2C(=O)O5)C(=C1O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O4)O)O)O)O)O)O)O)O)O |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H26O25 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients